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Er2H2N5

Alexandria ALEX

Alex-ID: agm007144682 · Space group: P1 (#1)

Basic Information

Formula
Er2H2N5
Alex-ID
agm007144682
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.76
ų
Cell a
3.9994
Å
Cell b
6.4910
Å
Cell c
9.4368
Å
α angle
102.76
°
β angle
100.15
°
γ angle
97.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2H2N5
Er
4.00 · 22.2%
H
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2590
eV/atom
Formation energy
-0.7778
eV/atom
Corrected total energy
-124.7363
eV
Raw total energy
-124.7363
eV

Electronic Structure

Indirect band gap
0.0223
eV
Direct band gap
0.0843
eV
DOS at Fermi level
4.4880
Total magnetisation
-0.0203
μB

Additional Information

Prototype ID

A2B2C5_1539_spg1

Decomposition

ErN6 H3N ErN

Computed at

2024-01-29 11:19:37.608369

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007144682).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007144682
data_agm007144682
_cell_length_a     3.99945
_cell_length_b     6.49101
_cell_length_c     9.43683
_cell_angle_alpha  102.76408
_cell_angle_beta   100.15146
_cell_angle_gamma  97.14818
_cell_volume       231.75935
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.37291 0.81307 0.84523 1.00000
  Er2 Er 0.78230 0.19441 0.24506 1.00000
  Er3 Er 0.76465 0.39228 0.80271 1.00000
  Er4 Er 0.20771 0.64671 0.16866 1.00000
  H1 H 0.10767 0.15056 0.00605 1.00000
  H2 H 0.49441 0.30951 0.00372 1.00000
  H3 H 0.76301 0.59081 0.39474 1.00000
  H4 H 0.21940 0.41383 0.59178 1.00000
  N1 N 0.67454 0.66905 0.00876 1.00000
  N2 N 0.61906 0.17980 0.98146 1.00000
  N3 N 0.92785 0.74502 0.94049 1.00000
  N4 N 0.98408 0.27958 0.03020 1.00000
  N5 N 0.87313 0.91745 0.69083 1.00000
  N6 N 0.26539 0.01445 0.27904 1.00000
  N7 N 0.24541 0.46520 0.70539 1.00000
  N8 N 0.74228 0.54761 0.28085 1.00000
  N9 N 0.33503 0.19364 0.37383 1.00000
  N10 N 0.62116 0.97702 0.65120 1.00000
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